1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine

C16H26N2O — CID 55153137

IUPAC1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(C)cc1)N1CCCOCC1
InChIInChI=1S/C16H26N2O/c1-3-15(17)16(14-7-5-13(2)6-8-14)18-9-4-11-19-12-10-18/h5-8,15-16H,3-4,9-12,17H2,1-2H3
InChIKeyYGQOMOVJZPMVIO-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.50
Rot. Bonds4

About 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine

1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine (PubChem CID 55153137) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
PubChem CID55153137
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
SMILESCCC(N)C(c1ccc(C)cc1)N1CCCOCC1
InChIInChI=1S/C16H26N2O/c1-3-15(17)16(14-7-5-13(2)6-8-14)18-9-4-11-19-12-10-18/h5-8,15-16H,3-4,9-12,17H2,1-2H3
InChIKeyYGQOMOVJZPMVIO-UHFFFAOYSA-N
XLogP2.50
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-1-piperidin-1-ylbutan-2-amine
CID 55016527
1-(1,4-oxazepan-4-yl)-1-pyridin-4-ylbutan-2-amine
CID 62988625
1-(3-chlorophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987402
1-(3-bromophenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55154267
1-(3-methoxyphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987584
1-(3-methylmorpholin-4-yl)-1-(4-methylphenyl)butan-2-amine
CID 55016533
1-(4-methylphenyl)-1-(3-methylpyrrolidin-1-yl)butan-2-amine
CID 55016632
1-(3,4-dimethylpiperazin-1-yl)-1-(4-methylphenyl)butan-2-amine
CID 63603967
1-(4-fluorophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)butan-2-amine
CID 62987204
1-[1-[2-amino-1-(4-methylphenyl)butyl]pyrrolidin-3-yl]ethanol
CID 115964975
1-(4-butan-2-ylpiperazin-1-yl)-1-(4-methylphenyl)propan-2-amine
CID 62774582
1-(5-methylfuran-2-yl)-1-(1,4-oxazepan-4-yl)propan-2-amine
CID 62988794

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
The IUPAC name of 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine (CID 55153137) is 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
The canonical SMILES for 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine is CCC(N)C(c1ccc(C)cc1)N1CCCOCC1.
What is the InChIKey of 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
The InChIKey is YGQOMOVJZPMVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-15(17)16(14-7-5-13(2)6-8-14)18-9-4-11-19-12-10-18/h5-8,15-16H,3-4,9-12,17H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine?
1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine has a molecular weight of 262.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine is sourced from PubChem (CID 55153137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).